(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

C14H10FN3O2 — CID 97353987

IUPAC(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCn1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cn1
InChIInChI=1S/C14H10FN3O2/c1-18-8-9(7-16-18)6-12-14(19)20-13(17-12)10-2-4-11(15)5-3-10/h2-8H,1H3/b12-6+
InChIKeyDSIQMWRRNKWUAL-WUXMJOGZSA-N
MW271.25 g/mol
LogP1.90
Rot. Bonds2

About (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 97353987) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
PubChem CID97353987
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
SMILESCn1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cn1
InChIInChI=1S/C14H10FN3O2/c1-18-8-9(7-16-18)6-12-14(19)20-13(17-12)10-2-4-11(15)5-3-10/h2-8H,1H3/b12-6+
InChIKeyDSIQMWRRNKWUAL-WUXMJOGZSA-N
XLogP1.90
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 86809119
(4Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 75407034
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 51185373
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2184509
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
2-[4-(4-ethylcyclohexyl)phenyl]-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3645908
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2322900

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one (CID 97353987) is (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is Cn1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cn1.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DSIQMWRRNKWUAL-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H10FN3O2/c1-18-8-9(7-16-18)6-12-14(19)20-13(17-12)10-2-4-11(15)5-3-10/h2-8H,1H3/b12-6+.
What are the key properties of (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 271.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 97353987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).